N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C51H46F3N7O6RuS — CID 140700991

About N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140700991) has the molecular formula C51H46F3N7O6RuS and a molecular weight of 1043.10 g/mol. Its IUPAC name is N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140700991
• Molecular Formula: C51H46F3N7O6RuS
• Molecular Weight: 1043.10 g/mol
• Exact Mass: 1043.22
• IUPAC Name: N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)c[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C32H35F3N3.C18H11N3O6.CNS.Ru/c1-3-5-7-9-24-11-15-27(16-12-24)38(28-17-13-25(14-18-28)10-8-6-4-2)29-19-20-36-31(22-29)30-21-26(23-37-30)32(33,34)35;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h11-23H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2
• InChIKey: QHGJKIUKMLXQIW-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 170.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.10
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140700991) is N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)c[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is QHGJKIUKMLXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N3.C18H11N3O6.CNS.Ru/c1-3-5-7-9-24-11-15-27(16-12-24)38(28-17-13-25(14-18-28)10-8-6-4-2)29-19-20-36-31(22-29)30-21-26(23-37-30)32(33,34)35;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h11-23H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2.

What are the key properties of N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1043.10 g/mol, XLogP of 12.13, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140700991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).